pub fn compute_rohf(
elements: &[u8],
positions: &[[f64; 3]],
charge: i32,
multiplicity: u32,
) -> Result<UhfResult, String>Expand description
Run a Restricted Open-shell Hartree-Fock (ROHF) calculation.
Uses canonical ROHF projection: same spatial orbitals for both spins, eliminating spin contamination. Suited for clean-spin-state calculations.
elements: atomic numbers.
positions: Cartesian coordinates in Å, one [x,y,z] per atom.
charge: total molecular charge.
multiplicity: spin multiplicity.